Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{12}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 12498.1525874360 | 12498.1525874360 |
TsKS | 12498.1530156633 | 12498.1530156633 |
TF | 11880.8502655657 | 11880.1757416991 |
W | 4685.87532210316 | 4685.77912324885 |
GEA2 | 12401.5030791328 | 12400.8178665046 |
GEA4 | 12485.9365470579 | 12485.2481589712 |
TFW | 16566.7255876689 | 16565.9548649480 |
TF5W | 12818.0253299864 | 12817.3315663489 |
P82 | 12379.3127521148 | 12378.6372165888 |
DK87 | 12466.6110741271 | 12465.9271436570 |
LLP | 12494.4894076683 | 12493.8098404237 |
OL1 | 12482.0770993726 | 12481.3911100691 |
OL2 | 12485.2179058205 | 12484.5288697372 |
P92 | 12402.5086984338 | 12401.8234657651 |
T92 | 12398.8123699453 | 12398.1427960155 |
LC94 | 12491.5608189467 | 12490.8800175643 |
LP97 | 13506.9830781201 | 13506.2162321244 |
VJKS00 | 12407.8991536694 | 12407.2295050658 |
E00 | 12430.3159653155 | 12429.6267997925 |
TW02 | 12481.7416078793 | 12481.0600226173 |
PBE2 | 17114.7329963954 | 17113.9997160079 |
PBE4 | 13105.9852932933 | 13105.3706136478 |
MGGA | 12506.9362175176 | 12506.2478620964 |
GDS08 | 4792.89297473131 | 4792.78562004857 |
RDA | 11354.5262318404 | 11354.5536134117 |
APBEK | 12495.9964646615 | 12495.3150832982 |
revAPBEK | 12514.7092016748 | 12514.0257219025 |
VT84F | 15874.8708045128 | 15874.1152148246 |
L04 | 12475.8704039524 | 12475.1809499943 |
L06 | 12475.7019783014 | 12475.0133116048 |
revMGGA | 12931.2382284555 | 12930.5530146174 |
revMGGAloc | 12257.4232205768 | 12256.7645676348 |
TFLreg | 12349.1497028942 | 12348.4751790026 |
LGAPGE | 12514.3242406865 | 12513.6355739970 |
LGAP | 12492.1407769582 | 12491.4553546007 |
MVT84F | 10652.0237347789 | 10651.8147710087 |
Disclaimer:
To the best of our knowledge, the information contained herein is accurate and reliable as of the date of publication; however, we do not assume any liability whatsoever for the accuracy and completeness of the above information.